N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C20H20N6O2 — CID 89432656

IUPACN-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C)c1
InChIInChI=1S/C20H20N6O2/c1-4-17(27)23-14-6-5-7-15(10-14)24-19-13(2)11-22-20(26-19)25-16-8-9-18(28-3)21-12-16/h4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26)
InChIKeyRVACTLOLHGHYEX-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.80
Rot. Bonds7

About N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 89432656) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID89432656
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC NameN-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C)c1
InChIInChI=1S/C20H20N6O2/c1-4-17(27)23-14-6-5-7-15(10-14)24-19-13(2)11-22-20(26-19)25-16-8-9-18(28-3)21-12-16/h4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26)
InChIKeyRVACTLOLHGHYEX-UHFFFAOYSA-N
XLogP3.80
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174427
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174686
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 143919297
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158596740
N-[3-[[5-cyano-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-prop-2-enoylamino]phenyl]prop-2-enamide
CID 59174623
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 89432656) is N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C)c1.
What is the InChIKey of N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RVACTLOLHGHYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-4-17(27)23-14-6-5-7-15(10-14)24-19-13(2)11-22-20(26-19)25-16-8-9-18(28-3)21-12-16/h4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 376.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 89432656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).